All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -53.13 | -9.3348 | -54.56 | -10.7646 |
| 2 | -72.35 | -13.0504 | -73.18 | -13.8790 |
| 3 | -34.82 | -4.8198 | -36.51 | -6.5061 |
| 4 | -41.87 | -8.7733 | -42.97 | -9.8674 |
| 5 | -42.88 | -6.3817 | -44.86 | -8.3603 |
| 6 | -58.36 | -10.1557 | -59.68 | -11.4847 |
| 7 | -13.59 | 0.8135 | -16.23 | -1.8342 |
| 8 | -15.50 | 0.6954 | -17.99 | -1.7890 |
| 9 | -16.23 | 0.9717 | -19.00 | -1.7986 |
| 10 | -18.54 | 0.6591 | -21.13 | -1.9322 |
| 11 | -32.98 | -1.3778 | -35.92 | -4.3208 |
| 12 | -33.79 | -1.6914 | -36.67 | -4.5708 |
| 13 | -35.41 | -1.3130 | -38.48 | -4.3841 |
| 14 | -36.19 | -1.7856 | -39.17 | -4.7741 |
| MD | -3.97 | -6.16 | ||
| MAD | 4.42 | 6.16 | ||
| RMSD | 6.06 | 7.30 | ||